S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate

C28H30F2O4S — CID 90920515

IUPACS-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate
SMILESC[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(CC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C28H30F2O4S/c1-16-11-20-18-13-22(30)21-12-17(31)6-8-26(21,2)19(18)7-9-27(20,3)28(16,25(33)35-15-29)14-23(32)24-5-4-10-34-24/h4-8,10,16,18,20H,9,11-15H2,1-3H3/t16-,18?,20?,26-,27+,28-/m1/s1
InChIKeyRQMSWYPTDNNSJJ-YECKRIQSSA-N
MW500.61 g/mol
LogP6.80
Rot. Bonds5

About S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate

S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate (PubChem CID 90920515) has the molecular formula C28H30F2O4S and a molecular weight of 500.61 g/mol. Its IUPAC name is S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate
PubChem CID90920515
Molecular FormulaC28H30F2O4S
Molecular Weight500.61 g/mol
Exact Mass500.18
IUPAC NameS-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate
SMILESC[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(CC(=O)c1ccco1)C(=O)SCF
InChIInChI=1S/C28H30F2O4S/c1-16-11-20-18-13-22(30)21-12-17(31)6-8-26(21,2)19(18)7-9-27(20,3)28(16,25(33)35-15-29)14-23(32)24-5-4-10-34-24/h4-8,10,16,18,20H,9,11-15H2,1-3H3/t16-,18?,20?,26-,27+,28-/m1/s1
InChIKeyRQMSWYPTDNNSJJ-YECKRIQSSA-N
XLogP6.80
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate with MolForge

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Related Compounds

(1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid
CID 91075477
[(9R,10S,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 91190687
(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 10205441
(9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90932231
[(9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-methoxycarbonyloxybut-2-ynylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 90769502
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate;furan-2-carboxylic acid
CID 87486840
[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
CID 10229682
[(6S,9R,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 142853508
S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 88907818
[(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(hydroxymethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91142873
[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate
CID 142113986
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-16-iodo-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89366829

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate?
The IUPAC name of S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate (CID 90920515) is S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate.
What is the SMILES notation for S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate?
The canonical SMILES for S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate is C[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(CC(=O)c1ccco1)C(=O)SCF.
What is the InChIKey of S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate?
The InChIKey is RQMSWYPTDNNSJJ-YECKRIQSSA-N. The full InChI is InChI=1S/C28H30F2O4S/c1-16-11-20-18-13-22(30)21-12-17(31)6-8-26(21,2)19(18)7-9-27(20,3)28(16,25(33)35-15-29)14-23(32)24-5-4-10-34-24/h4-8,10,16,18,20H,9,11-15H2,1-3H3/t16-,18?,20?,26-,27+,28-/m1/s1.
What are the key properties of S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate?
S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate has a molecular weight of 500.61 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (10R,13S,16R,17S)-6-fluoro-17-[2-(furan-2-yl)-2-oxoethyl]-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene-17-carbothioate is sourced from PubChem (CID 90920515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).